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PUBCHEM-ZINC02975115

 MMsINC code: MMs02970917
Type: Neutral
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1c1cccnc1)c1ccc(NC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C23H29N3O3S/c27-23(18-7-2-1-3-8-18)25-20-11-13-21(14-12-20)30(28,29)26-16-5-4-10-22(26)19-9-6-15-24-17-19/h6,9,11-15,17-18,22H,1-5,7-8,10,16H2,(H,25,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.61896  SlogP: 4.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559806  Sterimol/B1: 3.39408  Sterimol/B2: 3.85781  Sterimol/B3: 4.59006
  Sterimol/B4: 8.59088  Sterimol/L: 18.3389 
 
 Surface and Volume Properties
  Accessible surface: 672.231  Positive charged surface: 476.944  Negative charged surface: 195.287  Volume: 401.125
  Hydrophobic surface: 589.514  Hydrophilic surface: 82.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.